CeTi(H3Ru)2
Alexandria ALEXAlex-ID: agm007471174 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_420_spg15
TiH2 TiH4Ru3 CeH5Ru TiRu
2024-03-26 07:49:54.334719
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007471174).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm007471174
data_agm007471174
_cell_length_a 5.75804
_cell_length_b 5.75804
_cell_length_c 7.80352
_cell_angle_alpha 63.02773
_cell_angle_beta 63.02773
_cell_angle_gamma 99.41410
_cell_volume 181.94117
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce1 Ce 0.59384 0.40616 0.25000 1.00000
Ce2 Ce 0.40616 0.59384 0.75000 1.00000
Ti1 Ti 0.15889 0.84111 0.25000 1.00000
Ti2 Ti 0.84111 0.15889 0.75000 1.00000
H1 H 0.37019 0.87443 0.41516 1.00000
H2 H 0.12557 0.62981 0.08484 1.00000
H3 H 0.62981 0.12557 0.58484 1.00000
H4 H 0.87443 0.37019 0.91516 1.00000
H5 H 0.73708 0.68328 0.37407 1.00000
H6 H 0.31672 0.26292 0.12593 1.00000
H7 H 0.26292 0.31672 0.62593 1.00000
H8 H 0.68328 0.73708 0.87407 1.00000
H9 H 0.55334 0.85373 0.09809 1.00000
H10 H 0.14627 0.44666 0.40191 1.00000
H11 H 0.44666 0.14627 0.90191 1.00000
H12 H 0.85373 0.55334 0.59809 1.00000
Ru1 Ru 0.99373 0.75699 0.67110 1.00000
Ru2 Ru 0.24301 0.00627 0.82890 1.00000
Ru3 Ru 0.00627 0.24301 0.32890 1.00000
Ru4 Ru 0.75699 0.99373 0.17110 1.00000
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